| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 7th, 2004 | 30 | No |
Popular Name: Benzethonium chloride Benzethonium chloride
Find On: PubMed — Wikipedia — Google
CAS Numbers: 121-54-0 , 498-77-1 , [121-54-0]
"Benzethonium chloride, 97% [meet USP specification]"
121-54-0; Benzethonium chloride; C12539
121-54-0; Benzethonium chloride; Prestwick_995
benzethonii chloridum; benzethonium chloride; chlorure de benzethonium; cloruro de benzetonio
benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium chloride
benzyldimethyl(2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethyl)azanium chloride
N-benzyl-N,N-dimethyl-2-{2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy}ethanaminium chloride
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 2.66 | 15.86 | -33.55 | 0 | 3 | 1 | 18 | 412.638 | 12 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Molecular_Solubility | 9.725 | Bitter DB |
| Melting_Point | 157-165? | Alfa-Aesar |
| Melting_Point | 157-165° | Alfa-Aesar |
| Mp [°C] | 158 - 163 | Acros Organics |
| MP | 163 | TCI |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Target | AChR | Selleck Chemicals |
| Therapy | antiinfective (topical) | SMDC Iconix |
| Hazard | C: Corrosive; N: Dangerous for the environment | Acros Organics |
| H phrase | H301: Toxic if swallowed; H314: Causes severe skin burns and eye damage; H400: Very toxic to aquatic life | Acros Organics |
| H phrase | H319: Causes serious eye irritation | Acros Organics |
| Target | Others | Selleck Chemicals |
| P phrase | P273: Avoid release to the environment | Acros Organics |
| P phrase | P273: Avoid release to the environment; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several mi | Acros Organics |
| R phrase | R22: Harmful if swallowed. | Acros Organics |
| R phrase | R22: Harmful if swallowed.; R34: Causes burns.; R50: Very toxic to aquatic organisms. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. | Acros Organics |
| Hazard | XN: Harmful | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| KISSR-1-E | Metastin Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 3600 | 0.25 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| KISSR_HUMAN | Q969F8 | Metastin Receptor, Human | 3600 | 0.25 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| G alpha (q) signalling events | |
| Peptide ligand-binding receptors |
No pre-computed analogs available. Try a structural similarity search.